2005 年 74 巻 11 号 p. 3112-3116
We analyzed isotope effects on the geometrical and electronic relaxations of hydrogen/deuterium-absorbing PtnH(D)− (n=1–4, 6) clusters using the first principles multi-component molecular orbital (MC_MO) method, which can take into account the quantum effect of the proton/deuteron. The average of Pt–Pt bond distances of the PtnH− clusters was calculated to be no more than 0.004 Å longer than the bond distances of corresponding PtnD− clusters. Calculations on PtnH(D)2 (n=2–4, 6) clusters clearly demonstrated that significant geometrical differences between Pt–Pt bond distances caused by the isotope effect depend on the number of hydrogen/deuterium atoms. Slight relaxation of the electronic charge densities was observed by the replacement from H to D. The exponent values indicate that the distribution of the wavefunction of proton and deuteron reflected the geometrical changes and electronic charge densities around the proton and deuteron.
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